MMsINC Database Search


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MMsINC code: MMs03451379

Type: Neutral
Formula: C₁₀H₁₀N₂S

SMILES:

S1CCN=C1\C=C\c1cccnc1

InChI:

InChI=1/C10H10N2S/c1-2-9(8-11-5-1)3-4-10-12-6-7-13-10/h1-5,8H,6-7H2/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0775 kcal/mol

Physical Properties
Molecular Weight: 190.27 g/mol	logS: -2.22892	SlogP: 2.2401	Reactive groups: 0

Topological Properties
Globularity: 0.0114166	Sterimol/B1: 2.38042	Sterimol/B2: 2.38269	Sterimol/B3: 2.87281
Sterimol/B4: 4.28899	Sterimol/L: 13.3699

Surface and Volume Properties
Accessible surface: 397.352	Positive charged surface: 262.469	Negative charged surface: 134.882	Volume: 186.625
Hydrophobic surface: 318.948	Hydrophilic surface: 78.404

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.